3NIP

crystal structure of pseudomonas aeruginosa guanidinopropionase complexed with 1,6-diaminohexane

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 118
  • Norm. En. per Res.: -3.7188
• Hub Node: A(4)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-39.4791	0.0	-245.547	-285.0261	107	12	5	10805	0	22	32
A-D	-32.3709	-66.8025	-280.328	-379.5014	116	11	8	11863	6	34	24
A-E	-2.8598	9.298	-106.197	-99.7588	77	11	5	7228	0	18	16
A-F	-49.7032	-109.57	-279.547	-438.8202	118	14	7	11917	7	38	24
B-C	-35.755	-107.2817	-285.657	-428.6937	118	9	8	11948	6	36	24
B-E	-43.1132	-62.3848	-273.897	-379.395	117	11	7	11730	6	37	25
B-F	-7.4092	13.6454	-145.49	-139.2539	77	4	5	7158	0	20	18
C-D	-2.742	12.5673	-151.011	-141.1856	77	1	5	7188	0	17	17
C-E	-31.34	-76.1165	-293.726	-401.1825	121	20	8	12198	7	35	24
C-F	-31.2952	0.0	-244.492	-275.7872	110	2	5	10469	1	20	30
D-E	-35.1028	0.0	-241.787	-276.8898	108	5	5	10660	0	20	29
D-F	-31.2024	-76.2561	-280.115	-387.5736	120	18	8	12235	6	38	24

Interface residues

• A-B: ALA11A, ALA11B, ALA12A, ALA12B, ALA18A, ALA18B, ALA28A, ALA28B, ALA54A, ALA54B, ALA91A, ALA91B, ARG104A, ARG104B, ARG16A, ARG16B, ARG25A, ARG25B, ARG55A, ARG55B, ARG59A, ARG59B, ARG62A, ARG62B, ASN63A, ASN63B, ASN94A, ASN94B, ASP45A, ASP45B, ASP87A, ASP87B, ASP90A, ASP90B, GLU13A, GLU13B, GLU60A, GLU60B, GLY19A, GLY19B, GLY41A, GLY41B, GLY46A, GLY46B, GLY53A, GLY53B, GLY57A, GLY57B, GLY86A, GLY89A, GLY89B, HIS56A, HIS56B, ILE14A, ILE14B, ILE20A, ILE20B, ILE96A, ILE96B, LEU26A, LEU26B, LEU39A, LEU39B, LEU64A, LEU64B, LEU67A, LEU67B, LEU88A, LEU88B, LEU9A, LEU9B, PHE17A, PHE17B, PHE23A, PHE23B, PHE29A, PHE29B, PRO15A, PRO15B, PRO21A, PRO21B, PRO27A, PRO27B, PRO287A, PRO43A, PRO43B, PRO58A, PRO58B, PRO92A, PRO92B, PRO95A, PRO95B, SER101A, SER101B, SER65A, SER65B, SER66A, SER66B, THR22A, THR22B, THR30B, TRP44A, TRP44B, VAL42A, VAL42B, VAL93A, VAL93B
• A-D: ALA11D, ALA12D, ALA149A, ALA18D, ALA199A, ALA247A, ALA247D, ALA249D, ALA265D, ALA294D, ALA296D, ALA300D, ALA52A, ALA78D, ARG156A, ARG16D, ARG189A, ARG202A, ARG25D, ARG270D, ARG51A, ARG69D, ARG76D, ASN154A, ASN50A, ASP10D, ASP196A, ASP197A, ASP198A, ASP245A, ASP245D, ASP290A, ASP81D, CYS308D, GLN264A, GLN264D, GLN266D, GLN267D, GLU13D, GLU212A, GLU213A, GLU216A, GLU256A, GLU305D, GLY159A, GLY187A, GLY190A, GLY253A, GLY258A, GLY259A, GLY292A, GLY292D, GLY293D, GLY299D, HIS150A, HIS165A, HIS210A, HIS72D, HIS73D, ILE14D, ILE188A, ILE257A, ILE77D, LEU244D, LEU263D, LEU297D, LEU64D, LEU67D, LEU9D, LYS70D, MET211A, MET260A, MET302D, MET303D, MET68D, PHE158A, PHE17D, PHE214A, PHE239D, PHE248A, PHE248D, PHE289A, PHE304D, PRO15D, PRO195A, PRO246A, PRO246D, PRO250A, PRO250D, PRO255A, PRO288A, PRO79D, SER191A, SER194A, SER262D, SER66D, SER75D, THR252A, THR254A, THR261A, THR261D, THR295D, THR301D, THR48A, THR49A, TYR157A, TYR193A, TYR80D, VAL192A, VAL215A, VAL219D, VAL291A, VAL291D, VAL298D, VAL71D, VAL74D
• A-E: ALA52A, ALA52E, ALA54E, ARG104A, ARG104E, ARG51A, ARG51E, ARG55A, ARG55E, ARG59A, ARG59E, ASN161A, ASN161E, ASN50A, ASN50E, ASN94A, ASN94E, ASP100A, ASP100E, ASP125A, ASP160A, ASP160E, ASP290A, ASP290E, ASP45A, ASP45E, ASP97A, ASP97E, GLY159A, GLY159E, GLY166A, GLY166E, GLY253A, GLY253E, GLY46A, GLY46E, GLY47A, GLY47E, GLY53A, GLY53E, HIS165A, HIS165E, HIS56A, HIS56E, ILE96A, ILE96E, LEU127A, LEU127E, LEU98A, LEU98E, PHE158A, PHE158E, PHE289A, PHE289E, PRO162A, PRO162E, PRO287A, PRO287E, PRO288A, PRO288E, PRO95A, PRO95E, SER286A, SER286E, THR164A, THR164E, THR167E, THR48A, THR48E, THR49A, THR49E, TYR157A, TYR157E, TYR163A, TYR163E, VAL93A, VAL93E
• A-F: ALA11A, ALA12A, ALA149F, ALA18A, ALA199F, ALA247A, ALA247F, ALA249A, ALA265A, ALA294A, ALA296A, ALA300A, ALA52F, ALA78A, ARG156F, ARG16A, ARG189F, ARG202F, ARG25A, ARG270A, ARG51F, ARG69A, ARG76A, ASN154F, ASN50F, ASP10A, ASP196F, ASP197F, ASP198F, ASP245A, ASP245F, ASP290F, ASP81A, CYS308A, GLN264A, GLN264F, GLN266A, GLN267A, GLU13A, GLU212F, GLU213F, GLU216F, GLU256F, GLU305A, GLY159F, GLY187F, GLY190F, GLY253F, GLY258F, GLY259F, GLY292A, GLY292F, GLY293A, GLY299A, HIS150F, HIS165F, HIS210F, HIS72A, HIS73A, ILE14A, ILE188F, ILE257F, ILE77A, LEU244A, LEU263A, LEU297A, LEU64A, LEU67A, LEU9A, LYS70A, MET211F, MET260F, MET302A, MET303A, MET68A, PHE158F, PHE17A, PHE214F, PHE239A, PHE248A, PHE248F, PHE289F, PHE304A, PRO15A, PRO195F, PRO246A, PRO246F, PRO250A, PRO250F, PRO255F, PRO288F, PRO79A, PRO8A, SER191F, SER194F, SER262A, SER66A, SER75A, THR252F, THR254F, THR261A, THR261F, THR295A, THR301A, THR48F, THR49F, TYR157F, TYR193F, TYR80A, VAL192F, VAL208F, VAL215F, VAL219A, VAL291A, VAL291F, VAL298A, VAL71A, VAL74A
• B-C: ALA11C, ALA12C, ALA149B, ALA18C, ALA199B, ALA247B, ALA247C, ALA249C, ALA265C, ALA294C, ALA296C, ALA300C, ALA52B, ALA78C, ARG156B, ARG16C, ARG189B, ARG202B, ARG25C, ARG270C, ARG51B, ARG69C, ARG76C, ASN154B, ASN50B, ASN63C, ASP10C, ASP196B, ASP197B, ASP198B, ASP245B, ASP245C, ASP290B, ASP81C, CYS308C, GLN264B, GLN264C, GLN266C, GLN267C, GLU13C, GLU212B, GLU213B, GLU216B, GLU256B, GLU305C, GLY159B, GLY187B, GLY190B, GLY253B, GLY258B, GLY259B, GLY292B, GLY292C, GLY293C, GLY299C, HIS150B, HIS165B, HIS210B, HIS72C, HIS73C, ILE14C, ILE188B, ILE257B, ILE77C, LEU244C, LEU263C, LEU297C, LEU64C, LEU67C, LEU9C, LYS70C, MET211B, MET260B, MET302C, MET303C, MET68C, PHE158B, PHE17C, PHE214B, PHE239C, PHE248B, PHE248C, PHE289B, PHE304C, PRO15C, PRO195B, PRO246B, PRO246C, PRO250B, PRO250C, PRO255B, PRO288B, PRO79C, PRO8C, SER191B, SER194B, SER262C, SER66C, SER75C, THR252B, THR254B, THR261B, THR261C, THR295C, THR301C, THR48B, THR49B, TYR157B, TYR193B, TYR80C, VAL192B, VAL215B, VAL219C, VAL291B, VAL291C, VAL298C, VAL71C, VAL74C
• B-E: ALA11B, ALA12B, ALA149E, ALA18B, ALA199E, ALA247B, ALA247E, ALA249B, ALA265B, ALA294B, ALA296B, ALA300B, ALA52E, ALA78B, ARG156E, ARG16B, ARG189E, ARG202E, ARG25B, ARG270B, ARG51E, ARG69B, ARG76B, ASN154E, ASN50E, ASP10B, ASP196E, ASP197E, ASP198E, ASP245B, ASP245E, ASP290E, ASP81B, CYS308B, GLN264B, GLN264E, GLN266B, GLN267B, GLU13B, GLU212E, GLU213E, GLU216E, GLU256E, GLU305B, GLY159E, GLY187E, GLY190E, GLY253E, GLY258E, GLY259E, GLY292B, GLY292E, GLY293B, GLY299B, HIS150E, HIS165E, HIS210E, HIS72B, HIS73B, ILE14B, ILE188E, ILE257E, ILE77B, LEU244B, LEU263B, LEU297B, LEU64B, LEU67B, LEU9B, LYS70B, MET211E, MET260E, MET302B, MET303B, MET68B, PHE158E, PHE17B, PHE214E, PHE239B, PHE248B, PHE248E, PHE289E, PHE304B, PRO15B, PRO195E, PRO246B, PRO246E, PRO250B, PRO250E, PRO255E, PRO288E, PRO79B, PRO8B, SER191E, SER194E, SER262B, SER66B, SER75B, THR252E, THR254E, THR261B, THR261E, THR295B, THR301B, THR48E, THR49E, TYR157E, TYR193E, TYR80B, VAL192E, VAL215E, VAL219B, VAL291B, VAL291E, VAL298B, VAL71B, VAL74B
• B-F: ALA52B, ALA52F, ALA54F, ARG104B, ARG104F, ARG51B, ARG51F, ARG55B, ARG55F, ARG59B, ARG59F, ASN161B, ASN161F, ASN50B, ASN50F, ASN94B, ASN94F, ASP100B, ASP100F, ASP125B, ASP125F, ASP160B, ASP160F, ASP290B, ASP290F, ASP45B, ASP45F, ASP97B, ASP97F, GLY159B, GLY159F, GLY166F, GLY253B, GLY253F, GLY46B, GLY46F, GLY47B, GLY47F, GLY53B, GLY53F, HIS165B, HIS165F, HIS56B, HIS56F, ILE96B, ILE96F, LEU127B, LEU127F, LEU98B, LEU98F, PHE158B, PHE158F, PHE289B, PHE289F, PRO162B, PRO162F, PRO287B, PRO287F, PRO288B, PRO288F, PRO95B, PRO95F, SER286B, SER286F, THR164B, THR164F, THR167F, THR48B, THR48F, THR49B, THR49F, TYR157B, TYR157F, TYR163B, TYR163F, VAL93B, VAL93F
• C-D: ALA52C, ALA52D, ARG104C, ARG104D, ARG51C, ARG51D, ARG55C, ARG55D, ARG59C, ARG59D, ASN161C, ASN161D, ASN50C, ASN50D, ASN94C, ASN94D, ASP100C, ASP100D, ASP125C, ASP125D, ASP160C, ASP160D, ASP290C, ASP290D, ASP45C, ASP45D, ASP97C, ASP97D, GLY159C, GLY159D, GLY166C, GLY166D, GLY253C, GLY46C, GLY46D, GLY47C, GLY47D, GLY53C, GLY53D, HIS165C, HIS165D, HIS56C, HIS56D, ILE96C, ILE96D, LEU127C, LEU127D, LEU98C, LEU98D, PHE158C, PHE158D, PHE289C, PHE289D, PRO162C, PRO162D, PRO287C, PRO287D, PRO288C, PRO288D, PRO95C, PRO95D, SER101D, SER286C, SER286D, THR164C, THR164D, THR167C, THR48C, THR48D, THR49C, THR49D, TYR157C, TYR157D, TYR163C, TYR163D, VAL93C, VAL93D
• C-E: ALA11E, ALA12E, ALA149C, ALA18E, ALA199C, ALA247C, ALA247E, ALA249E, ALA265E, ALA294E, ALA296E, ALA300E, ALA52C, ALA78E, ARG156C, ARG16E, ARG189C, ARG202C, ARG25E, ARG270E, ARG51C, ARG69E, ARG76E, ASN154C, ASN50C, ASN63E, ASP10E, ASP196C, ASP197C, ASP198C, ASP245C, ASP245E, ASP290C, ASP81E, CYS308E, GLN264C, GLN264E, GLN266E, GLN267E, GLU13E, GLU212C, GLU213C, GLU216C, GLU220E, GLU256C, GLU305E, GLY159C, GLY187C, GLY190C, GLY253C, GLY258C, GLY259C, GLY292C, GLY292E, GLY293E, GLY299E, HIS150C, HIS165C, HIS210C, HIS72E, HIS73E, ILE14E, ILE188C, ILE257C, ILE77E, LEU244E, LEU263E, LEU297E, LEU64E, LEU67E, LEU9E, LYS70E, MET211C, MET260C, MET302E, MET303E, MET68E, PHE158C, PHE17E, PHE214C, PHE239E, PHE248C, PHE248E, PHE289C, PHE304E, PRO15E, PRO195C, PRO246C, PRO246E, PRO250C, PRO250E, PRO255C, PRO288C, PRO79E, PRO8E, SER191C, SER194C, SER262E, SER65E, SER66E, SER75E, THR252C, THR254C, THR261C, THR261E, THR295E, THR301E, THR48C, THR49C, TYR157C, TYR193C, TYR80E, VAL192C, VAL208C, VAL215C, VAL219E, VAL291C, VAL291E, VAL298E, VAL71E, VAL74E
• C-F: ALA11C, ALA11F, ALA12C, ALA12F, ALA18C, ALA18F, ALA28C, ALA28F, ALA54C, ALA54F, ALA91C, ALA91F, ARG104C, ARG104F, ARG16C, ARG16F, ARG25C, ARG25F, ARG55C, ARG55F, ARG59C, ARG59F, ARG62C, ARG62F, ASN63C, ASN63F, ASN94C, ASN94F, ASP45C, ASP45F, ASP87C, ASP87F, ASP90C, ASP90F, GLU13C, GLU13F, GLU60C, GLU60F, GLY19C, GLY19F, GLY41C, GLY41F, GLY46C, GLY46F, GLY53C, GLY57C, GLY57F, GLY86F, GLY89C, GLY89F, HIS56C, HIS56F, ILE14C, ILE14F, ILE20C, ILE20F, ILE40C, ILE40F, ILE96C, ILE96F, LEU26C, LEU26F, LEU39C, LEU39F, LEU64C, LEU64F, LEU67C, LEU67F, LEU88C, LEU88F, LEU9C, LEU9F, PHE17C, PHE17F, PHE23C, PHE23F, PHE29C, PHE29F, PRO15C, PRO15F, PRO21C, PRO21F, PRO27C, PRO27F, PRO287C, PRO287F, PRO43C, PRO43F, PRO58C, PRO58F, PRO92C, PRO92F, PRO95C, PRO95F, SER101C, SER101F, SER65C, SER65F, SER66C, SER66F, THR22C, THR22F, THR30C, THR30F, TRP44C, TRP44F, VAL42C, VAL42F, VAL93C, VAL93F
• D-E: ALA11D, ALA11E, ALA12D, ALA12E, ALA18D, ALA18E, ALA28D, ALA28E, ALA54D, ALA54E, ALA91D, ALA91E, ARG104D, ARG104E, ARG16D, ARG16E, ARG25D, ARG25E, ARG55D, ARG55E, ARG59D, ARG59E, ARG62D, ARG62E, ASN63D, ASN63E, ASN94D, ASN94E, ASP45D, ASP45E, ASP87D, ASP87E, ASP90D, ASP90E, GLU13D, GLU13E, GLU60D, GLU60E, GLY19D, GLY19E, GLY41D, GLY41E, GLY46D, GLY46E, GLY53D, GLY53E, GLY57D, GLY57E, GLY86D, GLY89D, GLY89E, HIS56D, HIS56E, ILE14D, ILE14E, ILE20D, ILE20E, ILE96D, ILE96E, LEU26D, LEU26E, LEU39D, LEU39E, LEU64D, LEU64E, LEU67D, LEU67E, LEU88D, LEU88E, LEU9D, LEU9E, PHE17D, PHE17E, PHE23D, PHE23E, PHE29D, PHE29E, PRO15D, PRO15E, PRO21D, PRO21E, PRO27D, PRO27E, PRO287D, PRO287E, PRO43D, PRO43E, PRO58D, PRO58E, PRO92D, PRO92E, PRO95D, PRO95E, SER101D, SER101E, SER65D, SER65E, SER66D, SER66E, THR22D, THR22E, THR30D, TRP44D, TRP44E, VAL42D, VAL42E, VAL93D, VAL93E
• D-F: ALA11F, ALA12F, ALA149D, ALA18F, ALA199D, ALA247D, ALA247F, ALA249F, ALA265F, ALA294F, ALA296F, ALA300F, ALA52D, ALA78F, ARG156D, ARG16F, ARG189D, ARG202D, ARG25F, ARG270F, ARG51D, ARG69F, ARG76F, ASN154D, ASN50D, ASN63F, ASP10F, ASP196D, ASP197D, ASP198D, ASP245D, ASP245F, ASP290D, ASP81F, CYS308F, GLN264D, GLN264F, GLN266F, GLN267F, GLU13F, GLU212D, GLU213D, GLU216D, GLU256D, GLU305F, GLY159D, GLY187D, GLY190D, GLY251D, GLY253D, GLY258D, GLY259D, GLY292D, GLY292F, GLY293F, GLY299F, HIS150D, HIS165D, HIS210D, HIS72F, HIS73F, ILE14F, ILE188D, ILE257D, ILE77F, LEU244F, LEU263F, LEU297F, LEU64F, LEU67F, LEU9F, LYS70F, MET211D, MET260D, MET302F, MET303F, MET68F, PHE158D, PHE17F, PHE214D, PHE239F, PHE248D, PHE248F, PHE289D, PHE304F, PRO15F, PRO195D, PRO246D, PRO246F, PRO250D, PRO250F, PRO255D, PRO288D, PRO79F, PRO8F, SER191D, SER194D, SER262F, SER66F, SER75F, THR252D, THR254D, THR261D, THR261F, THR295F, THR301F, THR48D, THR49D, TYR157D, TYR193D, TYR80F, VAL192D, VAL208D, VAL215D, VAL219F, VAL291D, VAL291F, VAL298F, VAL71F, VAL74F